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M-Polynomial and Topological Indices of Benzene Ring Embedded in P-Type Surface Network

Journal of chemistry, 2019, Vol.2019 (2019), p.1-9

2019

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Spectrophotometric Determination of Calcium with Dibromo-p-methylsulfonazo

Journal of chemistry, 2020, Vol.2020 (2020), p.1-4

2020

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Predictions of High-Order Electric Properties of Molecules: Can We Benefit from Machine Learning?

ACS omega, 2020-03, Vol.5 (10), p.5318-5325

2020

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A Computational and Structural Database Study of the Metal-Carbene Bond in Groups IA, IIA, and IIIA Imidazol-2-Ylidene Complexes

Journal of chemistry, 2019, Vol.2019 (2019), p.1-9

2019

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Relation between Nonlinear Optical Properties of Push–Pull Molecules and Metric of Charge Transfer Excitations

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4182-4188

2015

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Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation

Molecules (Basel, Switzerland), 2023-07, Vol.28 (15), p.5646

2023

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Hyperpolarizabilities of Push-Pull Chromophores in Solution: Interplay between Electronic and Vibrational Contributions

Molecules (Basel, Switzerland), 2022-12, Vol.27 (24), p.8738

2022

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Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2304-2315

2023

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Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks

Journal of chemical theory and computation, 2024-10, Vol.20 (20), p.9093-9106

2024

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Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement

Frontiers in chemistry, 2022-01, Vol.9, p.801426-801426

2022

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Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study

Dyes and pigments, 2013-12, Vol.99 (3), p.957-965

2013

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A Computational Strategy for the Design of Photochromic Derivatives Based on Diarylethene and Nickel Dithiolene with Large Contrast in Nonlinear Optical Properties

Journal of physical chemistry. C, 2020-02, Vol.124 (7), p.4221-4241

2020

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Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation

The journal of physical chemistry letters, 2024-02, Vol.15 (4), p.969-974

2024

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Chromophore Planarity, –BH Bridge Effect, and Two-Photon Activity: Bi- and Ter-Phenyl Derivatives as a Case Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-09, Vol.127 (38), p.7928-7936

2023

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Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

Molecules (Basel, Switzerland), 2017-09, Vol.22 (10), p.1643

2017

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Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe

The journal of physical chemistry. B, 2023-04, Vol.127 (14), p.3119-3125

2023

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Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene

The Journal of chemical physics, 2010-12, Vol.133 (24), p.244308-244308-7

2010

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Multiscale Modeling of Two-Photon Probes for Parkinson’s Diagnostics Based on Monoamine Oxidase B Biomarker

Journal of chemical information and modeling, 2020-08, Vol.60 (8), p.3854-3863

2020

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How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

The journal of physical chemistry letters, 2022-06, Vol.13 (25), p.5963-5968

2022

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Influence of Substituent and Benzoannulation on Photophysical Properties of 1‑Benzoylmethyleneisoquinoline Difluoroborates

Journal of organic chemistry, 2015-02, Vol.80 (4), p.2072-2080

2015

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Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy

Journal of organic chemistry, 2022-11, Vol.87 (22), p.15159-15165

2022

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Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations

Journal of chemical theory and computation, 2022-02, Vol.18 (2), p.1046-1060

2022

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Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths

Journal of chemical theory and computation, 2018-07, Vol.14 (7), p.3677-3685

2018

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Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5145-5152

2015

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Deep Learning-Based Prediction of Physical Stability considering Class Imbalance for Amorphous Solid Dispersions

Journal of chemistry, 2022-03, Vol.2022, p.1-11

2022

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M-Polynomial and Topological Indices of Benzene Ring Embedded in P-Type Surface Network

Spectrophotometric Determination of Calcium with Dibromo-p-methylsulfonazo

Predictions of High-Order Electric Properties of Molecules: Can We Benefit from Machine Learning?

A Computational and Structural Database Study of the Metal-Carbene Bond in Groups IA, IIA, and IIIA Imidazol-2-Ylidene Complexes

Relation between Nonlinear Optical Properties of Push–Pull Molecules and Metric of Charge Transfer Excitations

Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation

Hyperpolarizabilities of Push-Pull Chromophores in Solution: Interplay between Electronic and Vibrational Contributions

Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening

Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks

Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement

Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study

A Computational Strategy for the Design of Photochromic Derivatives Based on Diarylethene and Nickel Dithiolene with Large Contrast in Nonlinear Optical Properties

Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation

Chromophore Planarity, –BH Bridge Effect, and Two-Photon Activity: Bi- and Ter-Phenyl Derivatives as a Case Study

Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene

Multiscale Modeling of Two-Photon Probes for Parkinson’s Diagnostics Based on Monoamine Oxidase B Biomarker

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

Influence of Substituent and Benzoannulation on Photophysical Properties of 1‑Benzoylmethyleneisoquinoline Difluoroborates

Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy

Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations

Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths

Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

Deep Learning-Based Prediction of Physical Stability considering Class Imbalance for Amorphous Solid Dispersions

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